(1s,5s)-3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; (2E)-but-2-enedioic acid

• ChemBase ID: 186168
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: [C@]12(C([C@](CN(C2)Cc2ccccc2)(CN(C1)Cc1ccccc1)C)O)C.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: OC1[C@]2(C)CN(C[C@@]1(C)CN(C2)Cc1ccccc1)Cc1ccccc1.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C23H30N2O.C4H4O4/c1-22-15-24(13-19-9-5-3-6-10-19)17-23(2,21(22)26)18-25(16-22)14-20-11-7-4-8-12-20;5-3(6)1-2-4(7)8/h3-12,21,26H,13-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21?,22-,23+
• InChIKey: LHOVCPZUVPVUKJ-IFMKUCTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; (2E)-but-2-enedioic acid
• IUPAC Traditional name: (1R,5S)-3,7-dibenzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; fumaric acid

Database IDs

• PubChem SID: 164242078
• PubChem CID: 5719600

CALCULATED PROPERTIES

• Acid pKa: 14.169993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0328661
• LogD (pH = 7.4): 1.6038548
• Log P: 3.5663068
• Molar Refractivity: 107.4711 cm^3
• Polarizability: 42.450974 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate
• Classification: Derivatives & analogs of Natural Compounds